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CAS 500353-15-1 2,4-Difluoro-benzoic acid tert-butyl ester molecular structure lightbox
CAS RN: 500353-15-1

2,4-Difluoro-benzoic acid tert-butyl ester

  • Product code: SSC-156351
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 500353-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

500353-15-1 / tert-butyl 3,5-difluorobenzoate

Standard CAS: 500353-15-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
500353-15-1
Multi CAS
Yes
Molecular Formula
C11F2H12O2
Molecular Weight
214.210000
Exact Mass
214.080536
InChI
InChI=1S/C11H12F2O2/c1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13/h4-6H,1-3H3
InChIKey
NIADSGDBPFELPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.53
TPSA
26.3

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
3
Consensus LogP
2.83
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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